GENERAL INFO

Title: 000267165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -707.395050601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4084 -3.7206 -1.2906 3.9592

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4267 -95.3659 -93.1433 -3.2878 1.4485 -7.3876

JOB |

Energies

Energy Value Units
SCF Done: -707.395099866 Eh
Zero-point correction 0.230741 Eh
Thermal correction to Energy 0.243563 Eh
Thermal correction to Enthalpy 0.244507 Eh
Thermal correction to Gibbs Free Energy 0.190940 Eh
Sum of electronic and zero-point Energies -707.164359 Eh
Sum of electronic and thermal Energies -707.151537 Eh
Sum of electronic and thermal Enthalpies -707.150593 Eh
Sum of electronic and thermal Free Energies -707.204160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5264 -3.6184 1.5187 3.9593

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5331 -94.0589 -94.3138 3.3196 1.0660 7.7156

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